2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C23H38N8O5 — CID 18307477

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18307477) has the molecular formula C23H38N8O5 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 18307477
• Molecular Formula: C23H38N8O5
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H38N8O5/c24-11-5-4-9-16(25)20(34)31-18(13-15-7-2-1-3-8-15)22(36)30-17(10-6-12-28-23(26)27)21(35)29-14-19(32)33/h1-3,7-8,16-18H,4-6,9-14,24-25H2,(H,29,35)(H,30,36)(H,31,34)(H,32,33)(H4,26,27,28)
• InChIKey: YJDCRTMUFUJLKL-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18307477) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is YJDCRTMUFUJLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N8O5/c24-11-5-4-9-16(25)20(34)31-18(13-15-7-2-1-3-8-15)22(36)30-17(10-6-12-28-23(26)27)21(35)29-14-19(32)33/h1-3,7-8,16-18H,4-6,9-14,24-25H2,(H,29,35)(H,30,36)(H,31,34)(H,32,33)(H4,26,27,28).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 506.61 g/mol, XLogP of -2.09, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18307477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).